2,4,6-Trimethylphenylacetonitrile

Base Information

• Chemical Name: 2,4,6-Trimethylphenylacetonitrile
• CAS No.: 34688-71-6
• Molecular Formula: C11H13N
• Molecular Weight: 159.231
• Hs Code.: 29269095
• European Community (EC) Number: 252-151-9
• DSSTox Substance ID: DTXSID20188238
• Nikkaji Number: J250.951B
• Wikidata: Q72488768
• Mol file: 34688-71-6.mol

Synonyms:34688-71-6;2-Mesitylacetonitrile;Mesitylacetonitrile;2,4,6-Trimethylphenylacetonitrile;2-(2,4,6-trimethylphenyl)acetonitrile;Benzeneacetonitrile, 2,4,6-trimethyl-;2,4,6-Trimethylbenzyl cyanide;EINECS 252-151-9;AI3-11207;MFCD00013815;2,4,6-Trimethyl benzyl cyanide;(2,4,6-Trimethylphenyl)acetonitrile;Mesitylacetonitrile #;2-(2,4,6-trimethylphenyl)ethanenitrile;Mesitylacetonitrile 97%;SCHEMBL1022724;2,4,6-trimethyl-benzyl cyanide;SDKQOGSGNPGPRN-UHFFFAOYSA-;DTXSID20188238;2,4,6 trimethylphenylacetonitrile;AKOS009157214;2,4,6-Trimethylphenylacetonitrile, 97%;AS-75633;AM20080603;CS-0153279;FT-0609908;T1938;D92549;EN300-114114;A822347;J-019712;Z992740852

Chemical Property of 2,4,6-Trimethylphenylacetonitrile

Chemical Property:

• Appearance/Colour: white to off-white crystals or crystalline powder
• Vapor Pressure: 0.00426mmHg at 25°C
• Melting Point: 76-80 °C
• Refractive Index: 1.522
• Boiling Point: 278.4 °C at 760 mmHg
• Flash Point: 131.6 °C
• PSA: 23.79000
• Density: 0.968g/cm³
• LogP: 2.67788
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.104799419
• Heavy Atom Count: 12
• Complexity: 176

Purity/Quality:

99% ^*data from raw suppliers

2-Mesitylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)CC#N)C
• Uses: 2-Mesitylacetonitrile, is an organic building block used in the synthesis of more complex compounds, such as Spiromesifen Metabolite (M225645). It can also be used in the novel synthetic route for the Anti-HIV Drug MC-1220 and its analogues. 2,4,6-Trimethylphenylacetonitrile (Mesitylacetonitrile) may be used in the preparation of 2,4,6-trimethyl-,9-phenethylamine hydrochloride. It may also be employed in the synthesis of the following compounds:ethyl mesitylacetateα-mesitylacetoacetonitrilemesitylacetoneβ-hydroxy-a-mesitylacrylonitrileα-mesitylpropionic acidα-mesityl-8-phenylpropionitrile

Technology Process of 2,4,6-Trimethylphenylacetonitrile

There total 16 articles about 2,4,6-Trimethylphenylacetonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

sodium cyanide (143-33-9,25596-52-5) + 2-chloromethyl-1,3,5-trimethylbenzene (1585-16-6) → mesitylacetonitrile (34688-71-6)

Guidance literature:

In dimethyl sulfoxide; at 80 ℃; for 0.5h;

DOI:10.1021/jm9900063

Reference yield: 98.8%

sodium cyanide (773837-37-9) + 2-chloromethyl-1,3,5-trimethylbenzene (1585-16-6) → mesitylacetonitrile (34688-71-6)

Guidance literature:

With trimethyldodecylammonium chloride; In toluene; at 68 - 72 ℃; for 6h; Reagent/catalyst; Temperature;

Reference yield: 95.0%

→ mesitylacetonitrile (34688-71-6)

Guidance literature:

upstream raw materials:

2-mesityl-acetoacetonitrile

sodium cyanide

2-chloromethyl-1,3,5-trimethylbenzene

potassium cyanide

Downstream raw materials:

ethyl 2,4,6-trimethylphenylacetate

1,1,1-trichloro-2,2-bis-(2-mesityl-acetylamino)-ethane

2-Methyl-6-(2,4,6-trimethyl-phenyl)-pyrido[2,3-d]pyrimidin-7-ylamine

α-mesitylvaleronitrile

Refernces

• 1、 -. "A 2, 4, 6-Trimethylbenzene acetyl chloride synthesis process". . . Retrieved 2017/02/09.
• 2、 Velcicky, Juraj,Soicke, Arne,Steiner, Roland,Schmalz, Hans-Guenther. "Palladium-catalyzed cyanomethylation of aryl halides through domino Suzuki coupling-isoxazole fragmentation". supporting information; experimental part. p. 6948 - 6951. Retrieved 2011/06/19.